BioLiP

PDB

BioLiP

PDB CCD ID:

HQW

Number of entries in BioLiP:

Chemical formula:

C22 H23 N O6

InChI:

InChI=1S/C22H23NO6/c1-13(9-16-5-7-18(8-6-16)23(25)26)10-17-11-19(28-12-17)21-14(2)20(24)15(3)22(27-4)29-21/h5-10,19H,11-12H2,1-4H3/b13-9+,17-10-/t19-/m1/s1

InChIKey:

GQKXCBCSVYJUMI-WACKOAQBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1=C(OC(=C(C1=O)C)OC)C2CC(=CC(=Cc3ccc(cc3)[N+](=O)[O-])C)CO2
CACTVS 3.385	COC1=C(C)C(=O)C(=C(O1)[CH]2CC(CO2)=CC(C)=Cc3ccc(cc3)[N+]([O-])=O)C
CACTVS 3.385	COC1=C(C)C(=O)C(=C(O1)[C@H]2C/C(CO2)=C/C(C)=C/c3ccc(cc3)[N+]([O-])=O)C
OpenEye OEToolkits 2.0.6	CC1=C(OC(=C(C1=O)C)OC)[C@H]2C/C(=C/C(=C/c3ccc(cc3)[N+](=O)[O-])/C)/CO2

Name:

Aureothin

ZINC:

ZINC000004025640

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).